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  1. Third-Parties
  2. MatprojStructure
  3. mp-12958

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-12958
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 3
  • Element list: ['Ba', 'Si', 'O']
  • Chemical System: Ba-O-Si
  • Density: 5.765227565391804
  • Atomic Density: 0.08134318458310594
  • Unit Cell Volume: 184.40389415384814
  • Molar Volume: 7.403374715244098
  • Full Formula: Ba3 Si3 O9
  • Reduced Formula: BaSiO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -113.2042108
  • Final energy per atom: -7.546947386666667
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.